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Where can I get many more compounds with their pKa values?

Asked by , Edited by Egon Willighagen [ Admin ]

I have collected the pKa data from CRC Handbook of Chemistry and Physics and other literatures. Anybody know any resource else?

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4 answers

1

tony27587 [ Editor ]

There are a couple of publications that might be of interest:

Comparative Analysis of QSAR Models for Predicting pKa of Organic Oxygen Acids and Nitrogen Bases from Molecular Structure: 10.1021/ci100306k

pKa Prediction of Monoprotic Small Molecules the SMARTS Way: 10.1021/ci8001815

Check for the supplementary information

NN comments
chem-bla-ics
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Hej Tony, I have started with the compilation by R. Williams, which has many references. QSAR literature is largely useless, not even thinking about the non-Open Data issues, but the mere fact that they are compilations without source annotation.

tony27587
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-bla-ics Your comments make sense if the person asking the question demands that the source annotation is present. If they don’t care then the compilations are of value.

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1

tobias kind

Hi,

The request was: I need a large database of experimental pKa values.

I agree the Williams pKa collection is nice, but its PDF, the semantics destroyer (well its actually not PDFs fault), no molecule coordinates, and its rather a handout for the organic chemistry lab. Probably the widest known and available solution.

A large collection can be found in commercial DBs (ACDLabs, MDL MDDR,CMC3D) and others.

A large freely available pKa database can be found from the EPA EPIsuite's Physprop distribution. It requires to manually enter SMILES or CAS numbers. * PHYSPROP DB (frei, its not only logP but pka) http:\\esc.syrres.com/interkow/physdemo.htm http:\\www.epa.gov/opptintr/exposure/docs/episuite.htm

The largest publicly available dataset is the freely available ChEMBL DB by EMBL-EBI DB. It is a database of ca. 500000 bioactive compounds and ADMET values. It is availabe online, with a query tool, but also offline as SDF, MYSQL and Oracle dataset.

http://www.ebi.ac.uk/chembldb/

The free DB contains around 4600 pKa values with full annotation, curated, solvents, SMILES and SDF structure codes and literature data. You can download it from ftp.ebi.ac.uk/pub/databases/chembl/ or export the pKa values only to an EXCEL file. This is done with the query function by selecting

1) selecting ADMET in the keyword search ChEMBL Target Search Results

2) Filter bioactives

3) selecting option VALUE pKa (4560 experimental pKa values) ANY Press Filter

4) exporting to EXCEL or SDF file (Download ALL data, TAB/XLS right corner) The final SDF file will contain an EXCEL file with all the pKa values

They did a good job, but the search is not very intuitive and probably needs some future enhancements and tutorials. You can send an Email to EBI they are very interested in feedback.

The EXCEL ot TAB table contains:

CHEBI ID, ACTIVITY TYPE (pka), RELATION, STANDARD VALUE, STANDARD UNITS, PREF NAME, ORGANISM, CONFIDENCE SCORE, ASSAY TYPE, DESCRIPTION, PUBMED ID, JOURNAL, YEAR, VOLUME, ISSUE, COMPOUND KEY, MOLWEIGHT, CANONICAL SMILES, ALOGP, PSA, NUM RO5 VIOLATIONS, MOL ID, TID, TARGET TYPE, PROTEIN ACCESSION

The annotation set is very important. the pKa values in the database can not be taken "as is" to create QSPR models. There are 360 different (case intensive) annotations, it is up to the modeler itself to cluster those annotations. See PS1. If there is any new model which claims to have the data obtained from 4179 pka values from the EMBL-EBI DB, check if they consider solvents (ETOH, DMF water) temperatures and so on. Furthermore values are sometimes obtained for the same compound at different temperatures.


The database was obtained with a 9.3 million dollar gift from the Wellcome Trust to EMBL. The starlite DB was obtained from Galapagos for 2.8 million dollars and is now curated and maintained at EBI. The DB is CC-by-SA meaning

"Share Alike — If you alter, transform, or build upon this work, you may distribute the resulting work only under the same, similar or a compatible license." which is a "hard" LIC I guess there was a lot of discussion about the license form (why not cc-by, which allows commercial and non-commercial use, for the greater good, for science, for the world).

The post here itself is licensed under CC0 (CC-0) creativecommons.org/choose/zero So I hope this is considered a similar or compatible LIC to CC-BY-SA. (Creative Commons has not approved any licenses for compatibility"

The database includes other ADMET values IC50, logP, solubilty, GI50, logD so it can be used for QSAR and QSPR model building and validation. See PS2 below.

Cheers Tobias


PS1: That means the DB values can not be taken "as is" to create QSPR models The pka database table contains the following annotations: pKa(dissociation constant) of the compound

pKa (association constant) value of the compound at a physiological pH of 7.4

pKa(dissociation constant) of the compound

pKa (association constant) value of the compound at a physiological pH of 7.4

pKa(dissociation constant) of the compound

pKa (association constant) value of the compound at a physiological pH of 7.4

A pKa value of the compound is evaluated

pKa Rate constant at 25 degree centigrade

Catalytical constant of the compound was evaluated

cpKa value of the compound is evaluated

Disassociation constant of the compound was determined

Catalytical constant of the compound was evaluated

Negative log of Langmuir's alpha constant (-log alpha), which is inversely proportional to the effective binding constant (protein binding)

Negative logarithm of dissociation constant of the compound was determined

Catalytical constant of the compound was evaluated

Catalytic rate constant (pKa) value of the compound was evaluated

The acid dissociation constant, pKa of the compound was determined. 'a' represents value of C-terminus carboxylic acid.

The acid dissociation constant, pKa of the compound was determined. a'' represents value of C-terminus carboxylic acid.

The acid dissociation constant, pKa of the compound was determined.'a' represents value of C-terminus carboxylic acid.

Apparent value (pKa) of the compound calculated with ACD/pKa (single pKa value)

Apparent value (pKa) of the compound calculated with ACD/pKa (experimental pKa value)

Apparent dissociation constant of compound was evaluated; n.d. indicates not determined

Apparent dissociation constant of compound was evaluated

The acid dissociation constant, pKa of the compound was determined.'a' represents value of C-terminus carboxylic acid.

Catalytical constant of the compound was evaluated

The acid dissociation constant, pKa of the compound was determined.'a' represents value of C-terminus carboxylic acid.

Calculated dissociation constant (pKa, calculated with ACD/pKa)

The compound was evaluated for the pKa units relative to N-methylpiperazine

The compound was evaluated for the pKa units relative to N-methylpiperazine.

The compound was tested for the pKa(+/-SD)values at 25 degree C

Calculated dissociation constant (pKa, calculated with ACD/pKa)

Acid dissociation constant was determined

Acid dissociation constant was determined for the compound

Acid dissociation constant was measured

Acid dissociation constant, pKa of the compound

Acid dissociation constant was determined

Acid dissociation constant, pKa of the compound

Acid dissociation value of the compound was evaluated

Acid ionization constant of the compound is determined

Acidic dissociation constant (pKa) determined in 50% aqueous ethanol

Acidic dissociation constant (pKa) determined in 50% aqueous ethanol;ND is defined as no-data.

Acidic dissociation constant (pKa) determined in 50% aqueous ethanol;ND means no data

Acidity constant in aqueous solution was determined

Acidity constant of the compound was determined

Acidity constant of the compound. was determined

Acidiy constant of the compound was measured

Acid dissociation constant was determined

The dissociation constant of the free compound in 1 : 1 dioxane-water mixture.

The dissociation constant of compound was tested for beta-Lactamase stability

The dissociation constant at pH 8 using potentiometric titration in 100 microM of compound in 0.15 M KCl at 25 degree Centigrade

The dissociation constant at pH 3 using potentiometric titration in 100 microM of compound in 0.15 M KCl at 25 degrees Centigrade

Acid dissociation constant was calculated based on carbon atom COOH

Acid dissociation constant was calculated based on carbon atom CH2

Acid dissociation constant was calculated based on carbon atom CH

Acid dissociation constant was calculated based on carbon atom C4

Acid dissociation constant was calculated based on carbon atom C3

Acid dissociation constant was calculated based on carbon atom alpha-CH

Acid dissociation constant was calculated (3 determinations)

Acid dissociation constant value for the compound was determined

Acid dissociation constant of the hydroxy compound

Acid dissociation constant of the compound.

Acid dissociation constant of the compound was reported

Acid dissociation constant of the compound was evaluated

Acid dissociation constant of the compound was determined.

Acid dissociation constant of the compound was determined

Acid dissociation constant of the compound pKa2

Acid dissociation constant of the compound pKa1

Acid dissociation constant of the compound

Acid dissociation constant of compound was determined (for pyrrolinium group)

Acid dissociation constant of compound was determined (for carboxylic acid group)

Acid dissociation constant for the compound was determined

Acid dissociation constant, pKa of the compound

Binding affinity to alpha-2 adrenoceptor by displacement of [3H]-clonidine

Kinetic rate constant of the compound was evaluated

aqueous ionization constant (pKa) determined by HPLC methods

potentiometric pKa(in 25 mL of 1 M NaCl) of the compound.

Potentiometric pKa(in 25 mL of water) of the compound.

True partition coefficient of the compound corrected for ionization was determined

Base strength of the compound is expressed as pKa, determined in water at 25 degrees centigrade by spectrophotometric method;ND denotes no data

Base strength of the compound is expressed as pKa, determined in water at 25 degrees centigrade by spectrophotometric method.

Base strength of the compound is expressed as pKa, determined in water at 25 degrees centigrade by spectrophotometric method;ND denotes no data

pKa for compound was evaluated

Affinity constant determined in aqueous solution

Affinity constant was determined along with the o-sulfate of p-chloroaniline (2-amino-5-chlorophenyl sulfate)

affinity constant was determined along with the o-sulfate of p-chloroaniline (2-amino-5-chlorophenyl sulfate)

Affinity constant was determined along with the o-sulfate of p-chloroaniline (2-amino-5-chlorophenyl sulfate)

Affinity constant determined in aqueous solution

Acridine pKa values were determined in aqueous solution at 25 degrees centigrade by spectrophotometric method.

Affinity constant determined in aqueous solution

Ionization constant (pKa)

Ionization state of the molecule at physiological pH was evaluated by potentiometry; No data

Ionization state of the molecule at physiological pH was evaluated by potentiometry .

Ionization constant was determined by potentiometric titration at 22 degree C

Ionization constant of the compound was determined

Ionization constant of compound was determined

Ionization constant of chromophore measured by UV spectroscopy in 20% dimethylformamide.

Ionization constant (pKa) was determined

Ionization constant (pKa)

Ionisation constant (pKa)

Ionization constant (pKa)

Ionisation constant of the compound was determined in presence of base

Ionisation constant of the compound was determined in presence of acid

Ionisation constant of the compound

Ionisation constant (pKa)

Estimation of membrane permeability

Estimated pKa value of the compound

Equilibrium constant (pKa) was determined.

Evaluated for sulfonamide pKa, free acid water solubility

Evaluation of ionization constant of the compound between octanol and 20 mM phosphate buffer (pH =7.5)

Evaluated for sulfonamide pKa, free acid water solubility

Evaluated for the pKa value.

Evaluation of ionization constant of the compound between octanol and 20 mM phosphate buffer (pH =7.5)

Association constant was determined

Gadolinium(III) stability constants (pKa value) for the compound polyamino carboxylate derivative

Association constant determined at pH 9; Value ranges from (9.5E4-3.5E5)

Association constant determined at pH 9

Lipophilicity of the compound was measured

Association constant determined at pH 9

Association constant was determined; Insoluble

Association constant determined at pH 9

Association constant was determined

Association constant of the compound was measured

Association constant of the compound was determined at 25 degree C in aqueous media

Second dissociation constant was determined

Association constant of the compound was determined at 25 degree C in aqueous media

Association constant of the compound was determined

Association constant of the compound in water and trifluoroethanol

Association constant of the compound in water and hexafluoroisopropanol

Association constant of compound was determined

Association constant determined at pH 9; Value ranges from 5E4-7.5E4

Association constant (pKa) of the compound was determined

Association constant determined at pH 9

pKa of urea component measured as proton lost reference pKa for the 3,4 diaminothiadiazole 1-oxide is ~11 in water

pKa of urea component measured as proton lost ( a reference pKa for N,N''- dimethyl -N- cyanoguanidine in water); pKa is >11, upper limit of potentiometric method with glass electrode

pKa of urea component measured as proton lost ( a reference pKa for N,N''- dimethyl -N- cyanoguanidine in water), upper limit of potentiometric method with glass electrode

pKa of the compound was reported

pKa of the compound was measured

pKa of the compound was evaluated

pKa of the compound was determined in water

pKa of the compound was determined in mice

pKa of the compound was determined in 30% ethanol

pKa of the compound was determined

pKa of the compound in water at 30 degree C

pKa of the compound in DMF/H2O was measured

pKa of the compound

pKa of the compound

pKa of nitrogen -3(N3) of the compound

pKa of nitrogen -1(N1) of the compound; too low to measure accurately

pKa of nitrogen -1(N1) of the compound

pKa of heterocyclic component measured as proton gained

Association constant determined at pH 9; Value ranges from (9.5E4-3.5E5)

Association constant (pKa) of the compound was determined

Compound as tested for the hydroxyimine methyl acid dissociation constant (pKa)

The pKa value of the compound was reported

The pKa value of the compound was determined in 30% EtOH/H2O

The pKa value of the compound was reported

The pKa value of the compound was determined in 30% EtOH/H2O

The pKa value of the compound was reported

The pKa value of the compound was determined spectrophotometrically in water at 25 degree centigrade ; ND means not determined

The pKa value of the compound was determined spectrophotometrically in water at 25 degree centigrade ; ND means no data

The pKa value of the compound was determined spectrophotometrically in water at 25 degree centigrade (approximate calculated value due to compound insolubility)

The pKa value of the compound was determined spectrophotometrically in water at 25 degree centigrade

The pKa value of the compound was determined in 30% EtOH/H2O

Compound was tested for its acid dissociation constant

Compound was evaluated for the pKa value in water at 20 degrees centigrade

Compound was evaluated for the pKa value in experiment 2

Compound was evaluated for the pKa value in experiment 1

The pKa value of the compound was determined in 30% EtOH/H2O

Compound was evaluated for the pKa value

Compound was evaluated for the partition coefficient(dioxane/water)the ratio 2:1

The pKa value of the compound was determined in 30% EtOH/H2O

Compound as tested for the hydroxyimine methyl acid dissociation constant (pKa)

Compound was determined for oxime acid dissociation constant (pKa) spectrophotometrically; Not determined

Compound was evaluated for dissociation constant (pKa)

Compound was evaluated for its acid dissociation constant

Compound was evaluated for its dissociation constant.

Compound was evaluated for its pKa (weak acid) value

Compound was evaluated for its pKa values which is measured by titration method using a radiometer VIT90 video titrator

Compound was evaluated for its rate of absorption from the intestine and pKa value was determined , lower value indicate high absorption from gastrointestinal tract .

Compound was evaluated for physico-chemical property of Constant, pKa

Compound was evaluated for physiochemical property pKa

Compound was evaluated for pKa

Compound was evaluated for pKa value by potentiometric titration

Compound was evaluated for quinoline pKa value in aqueous solution at 25 degree centigrade by spectrophotometry

Compound was evaluated for the asociation constant value

Compound was evaluated for the association constant value

Compound was evaluated for the basicity, pKa of the conjugate acids

Compound was evaluated for the ionization constant (pKa) by using potentiometric titration (ionization of end group)

Compound was evaluated for the ionization constant (pKa) by using potentiometric titration (ionization of imidazole group)

Compound was evaluated for the partition coefficient(dioxane/water) in the ratio 1:1

Compound was evaluated for the partition coefficient(dioxane/water) the ratio 2:1

Macroscopic pKa value of the compound

Pharmacokinetic parameter :The dissociation constant values at 25 degrees C, obtained by potentiometric titration.

Pharmacokinetic parameter amine pKa of compound

Deprotonation equilibrium constant for compound was determined

Deprotonation equilibrium constant for compound was determined at pH<4

Pharmacokinetic parameter amine pKa of compound

Pharmacokinetic parameter amine pKa of compound with 0.001 M NaCl

Pharmacokinetic parameter amine pKa of compound with 0.15 M NaCl

Pharmacokinetic parameter Log D of compound (Chloroform water medium)

Pharmacokinetic parameter Log D of compound (PGDP water medium)

Pharmacokinetic parameter Log D of compound ; LogD at pH 7.4

Pharmacokinetic parameter Log P of anion

Pharmacokinetic parameter Log P of anion (Chloroform water medium)

Pharmacokinetic parameter Log P of anion(PGDP water medium)

Pharmacokinetic parameter Log P of Cation

Pharmacokinetic parameter Log P of Cation (Chloroform water medium); LogP

Pharmacokinetic parameter Log P of Cation (PGDP water medium)

Pharmacokinetic parameter Log P of Zwitterion

Pharmacokinetic parameter Log P of Zwitterion (Chloroform water medium)

Pharmacokinetic parameter Log P of Zwitterion(PGDP water medium)

Pharmacokinetic parameter phenolic pKa of compound

Pharmacokinetic parameter phenolic pKa of compound with 0.001 M NaCl

Pharmacokinetic parameter phenolic pKa of compound with 0.15 M NaCl

Pharmacokinetic parameter pKa for amidine group of compound was evaluated

Pharmacokinetic parameter Sugar COOH pKa of compound

pKa rate constant at 25 degree centigrade

Pharmacokinetic parameter pKa for amidine group of compound was evaluated

Dissociation constant of the compound at 37 degree centigrade

Dissociation constant of the compound at 20 degree C

Dissociation constant of the compound

Dissociation constant of the compound at 37 degree centigrade

Dissociation constant of the compound at 37 degrees centigrade

Dissociation constant of the compound determined by calculating its overall stability

Dissociation constent of compound at 20 degree C

Dissociation constant, pKa of the compound was determined; experiment 2

Dissociation constant of the compound in 30% aqueous methanol

Dissociation constant of the compound in aqueous DMF.

Dissociation constant of the compound in water

Dissociation constant, pKa of the compound was determined; experiment 1

Dissociation constant, pKa of the compound was determined

Dissociation constant of the compound

Dissociation constant of compound.

Dissociation constant of compound was determined

Dissociation constant of compound at 25 degree C

Dissociation constant of compound at 20 degree C

Dissociation constant measured by potentiometric titration (in duplicate) in 1:1 dioxane-water using a Fisher accumet pH meter model 630 and a Perkin-Elmer chart recorder model 56.

Dissociation constant is the negative logarithm of the equilibrium coefficient of the neutral and charged forms of the compound

Dissociation constant against the alpha adrenoceptor was determined

Dissociation constant against the alpha adrenoceptor

Dissociation constant (pKa, calculated using GNN method)

Dissociation constant, pKa of the compound in aqueous propylene glycol

Dissociation constant (pKa, calculated using GNN method)

Dissociation constant (pKa) was reported after potentiometric titration of the compound with 0.2 mM KOH

Dissociation constant (pKa) was determined by spectrophotometric method

Dissociation constant (pKa) (in 0.1 M phosphate buffer)

Dissociation constant (pKa) (for oxime acid)

Dissociation constant (pKa) (determined in 30% EtOH/water)

Dissociation constant (pKa) (determined in 30% EtOH)

Dissociation constant (pKa) (at 25 degrees Celsius)

Dissociation constant (pKa)

Dissociation constant (pKa in 0.1 M buffer)

Dissociation constant, pKa of the compound by sulfonamide/sulfonamidate equilibrium

Dissociation constant, pKa of the compound by pyridinium/pyridine equilibrium

Dissociation constant, pKa of the compound at pH 7.0

Dissociation constant, pKa of the compound at pH 4.77

Dissociation constant, pKa of the compound

Dissociation constant of the compound in water

Dissociation constant of the compound was determined

dissociation constant of the compound was determined

Dissociation constant of the compound was determined

Dissociation constant, pKa of the compound

dissociation constant of the compound was determined

Dissociation constant of the compound was determined

dissociation constant of the compound was determined

Dissociation constant of the compound was determined

Physicochemcial property pKa of benzyl amine of the compound was determined

Physicochemcial property pKa of piperdine amine of the compound was determined

Physicochemical property of the compound was determined

Physio-chemical property of the compound was determined

Physio-chemical property of the compound was determined; b=could not be measured

Dissociation constant, pKa of the compound

Dissociation constant, pKa of the basic side chain of compound

Dissociation constant was measured

Dissociation constant was determined using UV method

Dissociation constant was determined spectrophotometrically; Experiment 2

Dissociation constant was determined spectrophotometrically; Experiment 1

Dissociation constant was determined for the compound by the UV in 20% aqueous DMF.

Dissociation constant was determined for the compound by the UV in 20% aqueous DMF

Dissociation constant was determined for the compound

Dissociation constant was determined at pH 7.2

Dissociation constant was determined

Dissociation constant pKa was reported.

Dissociation constant pKa of the compound was determined

Dissociation constant pKa (N) of the compound was evaluated

Dissociation constant pKa (N) of the compound

Dissociation constant pKa (CO2H) of the compound was evaluated

Dissociation constant pKa (CO2H) of the compound

Dissociation constant of the compound was reported

Dissociation constant of the compound was observed; ND means no data

Dissociation constant of the compound was observed

Dissociation constant of the compound was measured on a1 receptor by potentiometric titrations

Dissociation constant of the compound was measured in water

Dissociation constant of the compound was measured

Dissociation constant of the compound was evaluated; Not tested

Dissociation constant of the compound was evaluated

Dissociation constant of the compound was determined using spectrophotometric method

Dissociation constant of the compound was determined

Dissociation constant of the compound was determined for formamidine ring

Dissociation constant of the compound was determined for imidazole ring

Dissociation constant of the compound was determined for imidazole ring ; ND means not determined because of product insolubility

Dissociation constant of the compound was determined in aqueous solution

Dissociation constant of the compound was determined in aqueous system

Dissociation constant of the compound was determined using spectrophotometric method

Dissociation constant of the compound determined by calculating its overall stability

Partition coefficient (logD7.4)

Partition coefficient of the compound

Partition coefficient of the compound was determined at 25 degree centigrades

Partition coefficient of the compound was determined at 37 degree centigrades

Partition coefficient of the compound was determined at low pH

Partition coefficient of the compound was determined at pH above 9.5.

Partition coefficient of the compound was determined in aqueous solutions spectrophotometrically

Partition coefficient of the compound was measured at 25 degree centigrades

Photostability, pKa of the compound was evaluated

Tested for the dissociation constant of the compound

Tested for pKa value of the compound

Tested for pKa value of compound

Tested for dissociation constant of compound at PH of 7.4

Protonation constant of the compound.

Protonation constant of the compound by using Brij35 as a medium

Protonation constant (Proton-ligand formation constant) of the compound was determined

Proton dissociation constant pKa was determined at 25 degree C

Protolysis constant at an ionic strength of 0.1 M; Not determined

Protolysis constant at an ionic strength of 0.1 M.

Partion coefficient of the compound measured by aqueous titration of hydrochlorides; X = Not measured

Partial dissociation constant of the compound was determined

Partition coefficient (logD7.4)

pKa value of the compound

pKa value of the compound (imidazole)

pKa value of the compound (pyridine)

pKa value of the compound determined

pKa value of the compound determined at pH 7.4

pKa value of the compound determined spectrophotometrically in 20% aqueous DMF

pka value of the compound evaluated in 1% EtOH in H2O

pka value of the compound evaluated in H2O

pka value of the compound evaluated in H2O; ND means not determined

pka value of the compound evaluated in MeOH/H2O

pka value of the compound evaluated in MeOH/H2O; ND means not determined

pKa value of the compound in aqueous solutions

pKa value of the compound is determined

pKa value of the compound is determined; No data

pKa value of the compound is evaluated

pKa value of the compound is evaluated by nonlinear regression analysis of pH-dependent partition measurements.

pKa value of the compound is evaluated by nonlinear regression analysis of pH-dependent partition measurements; pKa couldnot be reliably determined due to poor solubility of the compound at low pHs

pKa value of the compound was detarmined

pKa value of the compound was determined

pka value of the compound was determined

pKa value of the compound was determined

pka value of the compound was determined

pKa value of the compound was determined

pka value of the compound was determined

pKa value of the compound was determined

pKa value of the compound

pKa value of the compound was determined

pKa value of the compound was determined at a pH of 7

pKa value of the compound was determined at a pH of 7.4.

pKa value of the compound was determined at a pH of 7.4.value ranges from 7.2-4.2.

pKa value of the compound was determined at a pH of 7.4.value ranges from 7.9-5.4.

pKa value of the compound was determined at a pH of 7.4.value ranges from 9.4-5.3.

pKa value of the compound was determined by 1H NMR spectroscopy

pKa value of the compound was determined by 1H NMR titration experiments; pK1

pKa value of the compound was determined by 1H NMR titration experiments; pK2

pKa value of the compound was determined by 1H NMR titration experiments; pK3

pKa value of the compound was determined by photometric titration

pKa value of the compound was determined by photometric titration; n.d. = not determined

pKa value of the compound was determined by potentiometric

pKa value of the compound was determined by potentiometric method

pKa value of the compound was determined by spectrophotometrically at pH 8.2

pKa value of the compound was determined by using fluorescence emission spectra

pKa value of the compound was determined in 30% EtOH-H20

pKa value of the compound was determined.

pKa value of the compound was determined; e=Not measured

pKa value of the compound was determined; ND means Not determined

pKa value of the compound was determined; ND=Not determined

pKa value of the compound was determined; no data due to poor solubility

pKa value of the compound was determined; Value ranges from 5-6

pKa value of the compound was evaluated

PKa value of the compound was measured

pKa value of the compound was measured

PKa value of the compound was measured

pKa value of the compound was measured

PKa value of the compound was measured

pKa value of the compound was measured

PKa value of the compound was measured

pKa value of the compound was measured

PKa value of the compound was measured

pKa value of the compound was measured

PKa value of the compound was measured

pKa value of the compound was measured

pKa value of the compound was reported

pKa value of the compound.

pKa value of the compound. (extrapolated value)

pKa value of the compound. (extrapolated values)

pKa value of the compound. (extrapolated values); nm = 'not measured'

NN comments
joergkurtwegner
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With all respect to the amount of information. I think its a mess. Is there ANY ontology mapping between those readouts? Which can be combined, which cannot be combined? Do I read this cerect as every new line is a different type of experiment?

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